5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 776760
• 分子式: C17H14ClFN2O3S
• 平均质量: 380.8210632
• 单一同位素质量: 380.03976922
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1cscc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C17H14ClFN2O3S/c1-21(8-11-4-5-25-10-11)17(22)15-7-13(24-20-15)9-23-16-3-2-12(19)6-14(16)18/h2-7,10H,8-9H2,1H3
• InChIKey: IBEZTNNEFKCUIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-N-(3-thienylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7600987
• LogD (pH = 7.4): 3.7600987
• Log P: 3.7600987
• 摩尔折射率: 93.6927 cm^3
• 极化性: 34.926517 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.95
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6